3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

• ChemBase ID: 837641
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: n1c2c(sc1CNC(=O)CCC1(NC(=O)CC1)Cc1cc3c(OCO3)cc1)CCCC2
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H27N3O4S/c27-20(24-13-22-25-16-3-1-2-4-19(16)31-22)7-9-23(10-8-21(28)26-23)12-15-5-6-17-18(11-15)30-14-29-17/h5-6,11H,1-4,7-10,12-14H2,(H,24,27)(H,26,28)
• InChIKey: BNMAKBAFWGMLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.131766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3753157
• LogD (pH = 7.4): 2.375721
• Log P: 2.375727
• Molar Refractivity: 115.3546 cm^3
• Polarizability: 44.95431 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.21
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7